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77563-16-7 | N-(2-butoxybenzothiazol-6-yl)-N-[1-(4-phenethylpiperazin-1-yl)propan-2-yl]propanamide; oxalic acid
CAS No: 77563-16-7 Catalog No: AG005SOD MDL No:
Product Description
Catalog Number:
AG005SOD
Chemical Name:
N-(2-butoxybenzothiazol-6-yl)-N-[1-(4-phenethylpiperazin-1-yl)propan-2-yl]propanamide; oxalic acid
CAS Number:
77563-16-7
Molecular Formula:
C31H42N4O6S
Molecular Weight:
598.7534
IUPAC Name:
N-(2-butoxy-1,3-benzothiazol-6-yl)-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide;oxalic acid
InChI:
InChI=1S/C29H40N4O2S.2C2H2O4/c1-4-6-20-35-29-30-26-13-12-25(21-27(26)36-29)33(28(34)5-2)23(3)22-32-18-16-31(17-19-32)15-14-24-10-8-7-9-11-24;2*3-1(4)2(5)6/h7-13,21,23H,4-6,14-20,22H2,1-3H3;2*(H,3,4)(H,5,6)
InChI Key:
VPYQZWUVLHWWFX-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.CCCCOc1nc2c(s1)cc(cc2)N(C(=O)CC)C(CN1CCN(CC1)CCc1ccccc1)C
Properties
Complexity:
725
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
688.278g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
688.793g/mol
Monoisotopic Mass:
688.278g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
226A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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